2-methylsulfanyl-N-(4-morpholin-4-yl-3-morpholin-4-ylsulfonylphenyl)benzamide

C22H27N3O5S2 — CID 2973337

IUPAC2-methylsulfanyl-N-(4-morpholin-4-yl-3-morpholin-4-ylsulfonylphenyl)benzamide
SMILESCSc1ccccc1C(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C22H27N3O5S2/c1-31-20-5-3-2-4-18(20)22(26)23-17-6-7-19(24-8-12-29-13-9-24)21(16-17)32(27,28)25-10-14-30-15-11-25/h2-7,16H,8-15H2,1H3,(H,23,26)
InChIKeyYAFADSHIKQLHJI-UHFFFAOYSA-N
MW477.61 g/mol
LogP2.52
Rot. Bonds6

About 2-methylsulfanyl-N-(4-morpholin-4-yl-3-morpholin-4-ylsulfonylphenyl)benzamide

2-methylsulfanyl-N-(4-morpholin-4-yl-3-morpholin-4-ylsulfonylphenyl)benzamide (PubChem CID 2973337) has the molecular formula C22H27N3O5S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-methylsulfanyl-N-(4-morpholin-4-yl-3-morpholin-4-ylsulfonylphenyl)benzamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-(4-morpholin-4-yl-3-morpholin-4-ylsulfonylphenyl)benzamide
PubChem CID2973337
Molecular FormulaC22H27N3O5S2
Molecular Weight477.61 g/mol
Exact Mass477.14
IUPAC Name2-methylsulfanyl-N-(4-morpholin-4-yl-3-morpholin-4-ylsulfonylphenyl)benzamide
SMILESCSc1ccccc1C(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C22H27N3O5S2/c1-31-20-5-3-2-4-18(20)22(26)23-17-6-7-19(24-8-12-29-13-9-24)21(16-17)32(27,28)25-10-14-30-15-11-25/h2-7,16H,8-15H2,1H3,(H,23,26)
InChIKeyYAFADSHIKQLHJI-UHFFFAOYSA-N
XLogP2.52
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-methylsulfanylbenzamide
CID 112789663
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-fluorobenzamide
CID 3363569
N-(4-tert-butylphenyl)-2-morpholin-4-ylsulfonylbenzamide
CID 39888559
N-(4-methylsulfanylphenyl)-2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzamide
CID 42369200
2-(4-fluoroanilino)-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 4885170
N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)-2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzamide
CID 41118349
N-(4-iodophenyl)-2-morpholin-4-ylsulfonylbenzamide
CID 39892592
2-bromo-N-(3-bromo-4-morpholin-4-ylphenyl)benzamide
CID 17220671
N-(3-amino-4-methoxyphenyl)-2-morpholin-4-ylsulfonylbenzamide
CID 119419992
5-[(2-methylbenzoyl)amino]-2-morpholin-4-ylbenzoic acid
CID 50807484
methyl 4-[(2-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 39888374
2,4-difluoro-N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 55341430

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-(4-morpholin-4-yl-3-morpholin-4-ylsulfonylphenyl)benzamide?
The IUPAC name of 2-methylsulfanyl-N-(4-morpholin-4-yl-3-morpholin-4-ylsulfonylphenyl)benzamide (CID 2973337) is 2-methylsulfanyl-N-(4-morpholin-4-yl-3-morpholin-4-ylsulfonylphenyl)benzamide.
What is the SMILES notation for 2-methylsulfanyl-N-(4-morpholin-4-yl-3-morpholin-4-ylsulfonylphenyl)benzamide?
The canonical SMILES for 2-methylsulfanyl-N-(4-morpholin-4-yl-3-morpholin-4-ylsulfonylphenyl)benzamide is CSc1ccccc1C(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 2-methylsulfanyl-N-(4-morpholin-4-yl-3-morpholin-4-ylsulfonylphenyl)benzamide?
The InChIKey is YAFADSHIKQLHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S2/c1-31-20-5-3-2-4-18(20)22(26)23-17-6-7-19(24-8-12-29-13-9-24)21(16-17)32(27,28)25-10-14-30-15-11-25/h2-7,16H,8-15H2,1H3,(H,23,26).
What are the key properties of 2-methylsulfanyl-N-(4-morpholin-4-yl-3-morpholin-4-ylsulfonylphenyl)benzamide?
2-methylsulfanyl-N-(4-morpholin-4-yl-3-morpholin-4-ylsulfonylphenyl)benzamide has a molecular weight of 477.61 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-(4-morpholin-4-yl-3-morpholin-4-ylsulfonylphenyl)benzamide is sourced from PubChem (CID 2973337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).